2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C15H16N2O2S — CID 106477397

IUPAC2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCOc1ccc(-c2nc(=S)c3c([nH]2)CCC3)cc1OC
InChIInChI=1S/C15H16N2O2S/c1-18-12-7-6-9(8-13(12)19-2)14-16-11-5-3-4-10(11)15(20)17-14/h6-8H,3-5H2,1-2H3,(H,16,17,20)
InChIKeyAGTRSJXJQAYKGD-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.31
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477397) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477397
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCOc1ccc(-c2nc(=S)c3c([nH]2)CCC3)cc1OC
InChIInChI=1S/C15H16N2O2S/c1-18-12-7-6-9(8-13(12)19-2)14-16-11-5-3-4-10(11)15(20)17-14/h6-8H,3-5H2,1-2H3,(H,16,17,20)
InChIKeyAGTRSJXJQAYKGD-UHFFFAOYSA-N
XLogP3.31
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477149
2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477135
2-(4-chlorophenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477436
2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478763
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477289
2-(2,6-dimethyl-4-pyridinyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 107505164
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106850647
2,4-bis(3,4-dimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 101176072
2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478738
2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477114
2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 107916141

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477397) is 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is COc1ccc(-c2nc(=S)c3c([nH]2)CCC3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is AGTRSJXJQAYKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-18-12-7-6-9(8-13(12)19-2)14-16-11-5-3-4-10(11)15(20)17-14/h6-8H,3-5H2,1-2H3,(H,16,17,20).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 288.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).